(Z)-3-[2-(2-methoxyethylamino)ethoxy]-2-(methylamino)-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one

C16H32N4O3 — CID 143120701

IUPAC(Z)-3-[2-(2-methoxyethylamino)ethoxy]-2-(methylamino)-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one
SMILESCN/C(=C\OCCNCCOC)C(=O)N1CCN(C(C)C)CC1
InChIInChI=1S/C16H32N4O3/c1-14(2)19-7-9-20(10-8-19)16(21)15(17-3)13-23-12-6-18-5-11-22-4/h13-14,17-18H,5-12H2,1-4H3/b15-13-
InChIKeyBNTUFQCYNHGYGT-SQFISAMPSA-N
MW328.46 g/mol
LogP-0.15
Rot. Bonds10

About (Z)-3-[2-(2-methoxyethylamino)ethoxy]-2-(methylamino)-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one

(Z)-3-[2-(2-methoxyethylamino)ethoxy]-2-(methylamino)-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 143120701) has the molecular formula C16H32N4O3 and a molecular weight of 328.46 g/mol. Its IUPAC name is (Z)-3-[2-(2-methoxyethylamino)ethoxy]-2-(methylamino)-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-[2-(2-methoxyethylamino)ethoxy]-2-(methylamino)-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one
PubChem CID143120701
Molecular FormulaC16H32N4O3
Molecular Weight328.46 g/mol
Exact Mass328.25
IUPAC Name(Z)-3-[2-(2-methoxyethylamino)ethoxy]-2-(methylamino)-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one
SMILESCN/C(=C\OCCNCCOC)C(=O)N1CCN(C(C)C)CC1
InChIInChI=1S/C16H32N4O3/c1-14(2)19-7-9-20(10-8-19)16(21)15(17-3)13-23-12-6-18-5-11-22-4/h13-14,17-18H,5-12H2,1-4H3/b15-13-
InChIKeyBNTUFQCYNHGYGT-SQFISAMPSA-N
XLogP-0.15
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxyethyl)-4-propan-2-ylpiperazine-1-carboxamide
CID 113103320
2-[4-[2-(2-methoxyethylamino)acetyl]piperazin-1-yl]propanoic acid
CID 79282689
N-(2-methoxyethyl)-4-propan-2-ylpiperazine-1-carbothioamide
CID 115579030
N-(2-methoxyethyl)-3-(4-propan-2-ylpiperazin-1-yl)propan-1-amine
CID 55087286
methyl 4-propan-2-ylpiperazine-1-carboxylate
CID 59264587
ethane;N-methyl-4-propan-2-ylpiperazine-1-carboxamide
CID 143433022
(Z)-3-(methylamino)-4-(2-morpholin-4-ylethoxy)-1-(4-propan-2-ylpiperazin-1-yl)but-3-en-1-one
CID 143120710
2-hydroxyethyl 4-propan-2-ylpiperazine-1-carboxylate
CID 79345346
2-(2-methoxyethylamino)-1-[4-(2-methylpropyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119831605
1-(4-acetyl-1,4-diazepan-1-yl)-2-(2-methoxyethylamino)ethanone
CID 79281707
1-(1-methoxyethenyl)-4-propan-2-yl-1,4-diazepane
CID 118968946
[1-(methoxymethyl)cyclobutyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 135165747

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-(2-methoxyethylamino)ethoxy]-2-(methylamino)-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (Z)-3-[2-(2-methoxyethylamino)ethoxy]-2-(methylamino)-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one (CID 143120701) is (Z)-3-[2-(2-methoxyethylamino)ethoxy]-2-(methylamino)-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (Z)-3-[2-(2-methoxyethylamino)ethoxy]-2-(methylamino)-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (Z)-3-[2-(2-methoxyethylamino)ethoxy]-2-(methylamino)-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one is CN/C(=C\OCCNCCOC)C(=O)N1CCN(C(C)C)CC1.
What is the InChIKey of (Z)-3-[2-(2-methoxyethylamino)ethoxy]-2-(methylamino)-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is BNTUFQCYNHGYGT-SQFISAMPSA-N. The full InChI is InChI=1S/C16H32N4O3/c1-14(2)19-7-9-20(10-8-19)16(21)15(17-3)13-23-12-6-18-5-11-22-4/h13-14,17-18H,5-12H2,1-4H3/b15-13-.
What are the key properties of (Z)-3-[2-(2-methoxyethylamino)ethoxy]-2-(methylamino)-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one?
(Z)-3-[2-(2-methoxyethylamino)ethoxy]-2-(methylamino)-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 328.46 g/mol, XLogP of -0.15, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-(2-methoxyethylamino)ethoxy]-2-(methylamino)-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 143120701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).